Structure Database (LMSD)
Common Name
GM4(d18:1/18:0)
Systematic Name
NeuAcα2-3Galβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601AA02
Formula
Exact Mass
Calculate m/z
1018.691638
Sum Composition
Status
Active (generated by computational methods)
3D model of GM4(d18:1/18:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
ZZZGALYQBDIVPQ-TUMZNNEGSA-N
InChi (Click to copy)
InChI=1S/C53H98N2O16/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(62)55-39(40(59)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-68-51-48(65)50(47(64)43(36-57)69-51)71-53(52(66)67)34-41(60)45(54-38(3)58)49(70-53)46(63)42(61)35-56/h30,32,39-43,45-51,56-57,59-61,63-65H,4-29,31,33-37H2,1-3H3,(H,54,58)(H,55,62)(H,66,67)/b32-30+/t39-,40+,41-,42+,43+,45+,46+,47-,48+,49+,50-,51+,53-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
71
Rings
2
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
1052.82
Topological Polar Surface Area
298.40
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
16
logP
9.92
Molar Refractivity
276.98
Admin
Created at
-
Updated at
26th Jul 2021